MMsINC Database Search


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MMsINC code: MMs02790508

Type: Neutral
Formula: C₁₈H₂₁NO₆

SMILES:

O(C(=O)C)c1cc2c(n(CCOC(=O)C)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C18H21NO6/c1-5-23-18(22)17-11(2)19(8-9-24-12(3)20)16-7-6-14(10-15(16)17)25-13(4)21/h6-7,10H,5,8-9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3754 kcal/mol

Physical Properties
Molecular Weight: 347.367 g/mol	logS: -3.36017	SlogP: 2.88122	Reactive groups: 0

Topological Properties
Globularity: 0.0836821	Sterimol/B1: 2.30695	Sterimol/B2: 2.31429	Sterimol/B3: 5.13211
Sterimol/B4: 11.0101	Sterimol/L: 16.8573

Surface and Volume Properties
Accessible surface: 650.831	Positive charged surface: 391.945	Negative charged surface: 252.634	Volume: 330.375
Hydrophobic surface: 497.996	Hydrophilic surface: 152.835

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.